CID 174120131

C63H54BN2O2 — CID 174120131

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc6c(cc5n4-c4cc5c(cc4[B]3)-c3ccccc3C5(C)C)C(C)(C)CCC6(C)C)c3c2oc2ccccc23)cc1
InChIInChI=1S/C63H54BN2O2/c1-60(2,3)34-22-24-35(25-23-34)65-48-33-53-40(37-17-11-14-20-51(37)67-53)28-41(48)56-57-58-54(55-38-18-12-15-21-52(38)68-59(55)56)42-29-45-46(62(6,7)27-26-61(45,4)5)32-49(42)66(58)50-31-44-39(30-47(50)64-57)36-16-10-13-19-43(36)63(44,8)9/h10-25,28-33,65H,26-27H2,1-9H3
InChIKeyRZGFOWPQIIKGGS-UHFFFAOYSA-N
MW881.95 g/mol
LogP15.91
Rot. Bonds3

About CID 174120131

CID 174120131 (PubChem CID 174120131) has the molecular formula C63H54BN2O2 and a molecular weight of 881.95 g/mol.

Molecular Properties

Compound NameCID 174120131
PubChem CID174120131
Molecular FormulaC63H54BN2O2
Molecular Weight881.95 g/mol
Exact Mass881.43
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc6c(cc5n4-c4cc5c(cc4[B]3)-c3ccccc3C5(C)C)C(C)(C)CCC6(C)C)c3c2oc2ccccc23)cc1
InChIInChI=1S/C63H54BN2O2/c1-60(2,3)34-22-24-35(25-23-34)65-48-33-53-40(37-17-11-14-20-51(37)67-53)28-41(48)56-57-58-54(55-38-18-12-15-21-52(38)68-59(55)56)42-29-45-46(62(6,7)27-26-61(45,4)5)32-49(42)66(58)50-31-44-39(30-47(50)64-57)36-16-10-13-19-43(36)63(44,8)9/h10-25,28-33,65H,26-27H2,1-9H3
InChIKeyRZGFOWPQIIKGGS-UHFFFAOYSA-N
XLogP15.91
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.95
LogP ≤ 515.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 174120893
CID 174120884
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CID 174127382
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CID 174126933
CID 174113883
CID 174113883
CID 174120671
CID 174120671
CID 174127687
CID 174127687
CID 174122063
CID 174122063
CID 174121718
CID 174121718
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CID 174119287

Frequently Asked Questions

What is the IUPAC name of CID 174120131?
The IUPAC name of CID 174120131 (CID 174120131) is not available.
What is the SMILES notation for CID 174120131?
The canonical SMILES for CID 174120131 is CC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc6c(cc5n4-c4cc5c(cc4[B]3)-c3ccccc3C5(C)C)C(C)(C)CCC6(C)C)c3c2oc2ccccc23)cc1.
What is the InChIKey of CID 174120131?
The InChIKey is RZGFOWPQIIKGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H54BN2O2/c1-60(2,3)34-22-24-35(25-23-34)65-48-33-53-40(37-17-11-14-20-51(37)67-53)28-41(48)56-57-58-54(55-38-18-12-15-21-52(38)68-59(55)56)42-29-45-46(62(6,7)27-26-61(45,4)5)32-49(42)66(58)50-31-44-39(30-47(50)64-57)36-16-10-13-19-43(36)63(44,8)9/h10-25,28-33,65H,26-27H2,1-9H3.
What are the key properties of CID 174120131?
CID 174120131 has a molecular weight of 881.95 g/mol, XLogP of 15.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120131 is sourced from PubChem (CID 174120131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).